2-[4-(1,3-dimethyl-5-oxo-1,2,4-triazol-4-yl)phenyl]-1-(2-methoxyethyl)-N-(6-methoxy-2-pyridinyl)-5-(trifluoromethyl)indole-7-carboxamide

C29H27F3N6O4 — CID 171714309

About 2-[4-(1,3-dimethyl-5-oxo-1,2,4-triazol-4-yl)phenyl]-1-(2-methoxyethyl)-N-(6-methoxy-2-pyridinyl)-5-(trifluoromethyl)indole-7-carboxamide

2-[4-(1,3-dimethyl-5-oxo-1,2,4-triazol-4-yl)phenyl]-1-(2-methoxyethyl)-N-(6-methoxy-2-pyridinyl)-5-(trifluoromethyl)indole-7-carboxamide (PubChem CID 171714309) has the molecular formula C29H27F3N6O4 and a molecular weight of 580.57 g/mol. Its IUPAC name is 2-[4-(1,3-dimethyl-5-oxo-1,2,4-triazol-4-yl)phenyl]-1-(2-methoxyethyl)-N-(6-methoxy-2-pyridinyl)-5-(trifluoromethyl)indole-7-carboxamide.

Molecular Properties

• Compound Name: 2-[4-(1,3-dimethyl-5-oxo-1,2,4-triazol-4-yl)phenyl]-1-(2-methoxyethyl)-N-(6-methoxy-2-pyridinyl)-5-(trifluoromethyl)indole-7-carboxamide
• PubChem CID: 171714309
• Molecular Formula: C29H27F3N6O4
• Molecular Weight: 580.57 g/mol
• Exact Mass: 580.20
• IUPAC Name: 2-[4-(1,3-dimethyl-5-oxo-1,2,4-triazol-4-yl)phenyl]-1-(2-methoxyethyl)-N-(6-methoxy-2-pyridinyl)-5-(trifluoromethyl)indole-7-carboxamide
• SMILES: COCCn1c(-c2ccc(-n3c(C)nn(C)c3=O)cc2)cc2cc(C(F)(F)F)cc(C(=O)Nc3cccc(OC)n3)c21
• InChI: InChI=1S/C29H27F3N6O4/c1-17-35-36(2)28(40)38(17)21-10-8-18(9-11-21)23-15-19-14-20(29(30,31)32)16-22(26(19)37(23)12-13-41-3)27(39)34-24-6-5-7-25(33-24)42-4/h5-11,14-16H,12-13H2,1-4H3,(H,33,34,39)
• InChIKey: TVHJSRZCIRYGQC-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 105.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.57
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-dimethyl-5-oxo-1,2,4-triazol-4-yl)phenyl]-1-(2-methoxyethyl)-N-(6-methoxy-2-pyridinyl)-5-(trifluoromethyl)indole-7-carboxamide?

The IUPAC name of 2-[4-(1,3-dimethyl-5-oxo-1,2,4-triazol-4-yl)phenyl]-1-(2-methoxyethyl)-N-(6-methoxy-2-pyridinyl)-5-(trifluoromethyl)indole-7-carboxamide (CID 171714309) is 2-[4-(1,3-dimethyl-5-oxo-1,2,4-triazol-4-yl)phenyl]-1-(2-methoxyethyl)-N-(6-methoxy-2-pyridinyl)-5-(trifluoromethyl)indole-7-carboxamide.

What is the SMILES notation for 2-[4-(1,3-dimethyl-5-oxo-1,2,4-triazol-4-yl)phenyl]-1-(2-methoxyethyl)-N-(6-methoxy-2-pyridinyl)-5-(trifluoromethyl)indole-7-carboxamide?

The canonical SMILES for 2-[4-(1,3-dimethyl-5-oxo-1,2,4-triazol-4-yl)phenyl]-1-(2-methoxyethyl)-N-(6-methoxy-2-pyridinyl)-5-(trifluoromethyl)indole-7-carboxamide is COCCn1c(-c2ccc(-n3c(C)nn(C)c3=O)cc2)cc2cc(C(F)(F)F)cc(C(=O)Nc3cccc(OC)n3)c21.

What is the InChIKey of 2-[4-(1,3-dimethyl-5-oxo-1,2,4-triazol-4-yl)phenyl]-1-(2-methoxyethyl)-N-(6-methoxy-2-pyridinyl)-5-(trifluoromethyl)indole-7-carboxamide?

The InChIKey is TVHJSRZCIRYGQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N6O4/c1-17-35-36(2)28(40)38(17)21-10-8-18(9-11-21)23-15-19-14-20(29(30,31)32)16-22(26(19)37(23)12-13-41-3)27(39)34-24-6-5-7-25(33-24)42-4/h5-11,14-16H,12-13H2,1-4H3,(H,33,34,39).

What are the key properties of 2-[4-(1,3-dimethyl-5-oxo-1,2,4-triazol-4-yl)phenyl]-1-(2-methoxyethyl)-N-(6-methoxy-2-pyridinyl)-5-(trifluoromethyl)indole-7-carboxamide?

2-[4-(1,3-dimethyl-5-oxo-1,2,4-triazol-4-yl)phenyl]-1-(2-methoxyethyl)-N-(6-methoxy-2-pyridinyl)-5-(trifluoromethyl)indole-7-carboxamide has a molecular weight of 580.57 g/mol, XLogP of 4.82, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(1,3-dimethyl-5-oxo-1,2,4-triazol-4-yl)phenyl]-1-(2-methoxyethyl)-N-(6-methoxy-2-pyridinyl)-5-(trifluoromethyl)indole-7-carboxamide is sourced from PubChem (CID 171714309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).